N-[(6-fluoro-3-methyl-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylisoquinolin-6-yl)methyl]pyridine-4-carboxamide

C28H25FN4O3S — CID 146325894

IUPACN-[(6-fluoro-3-methyl-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylisoquinolin-6-yl)methyl]pyridine-4-carboxamide
SMILESCc1cc2cc(Cc3cc(C(=O)NCc4cc5c(C)c[nH]c5cc4F)ccn3)cc(S(C)(=O)=O)c2cn1
InChIInChI=1S/C28H25FN4O3S/c1-16-13-32-26-12-25(29)21(11-23(16)26)14-33-28(34)19-4-5-30-22(10-19)8-18-7-20-6-17(2)31-15-24(20)27(9-18)37(3,35)36/h4-7,9-13,15,32H,8,14H2,1-3H3,(H,33,34)
InChIKeyHQBQJEHYJPKYTE-UHFFFAOYSA-N
MW516.60 g/mol
LogP4.79
Rot. Bonds6

About N-[(6-fluoro-3-methyl-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylisoquinolin-6-yl)methyl]pyridine-4-carboxamide

N-[(6-fluoro-3-methyl-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylisoquinolin-6-yl)methyl]pyridine-4-carboxamide (PubChem CID 146325894) has the molecular formula C28H25FN4O3S and a molecular weight of 516.60 g/mol. Its IUPAC name is N-[(6-fluoro-3-methyl-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylisoquinolin-6-yl)methyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(6-fluoro-3-methyl-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylisoquinolin-6-yl)methyl]pyridine-4-carboxamide
PubChem CID146325894
Molecular FormulaC28H25FN4O3S
Molecular Weight516.60 g/mol
Exact Mass516.16
IUPAC NameN-[(6-fluoro-3-methyl-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylisoquinolin-6-yl)methyl]pyridine-4-carboxamide
SMILESCc1cc2cc(Cc3cc(C(=O)NCc4cc5c(C)c[nH]c5cc4F)ccn3)cc(S(C)(=O)=O)c2cn1
InChIInChI=1S/C28H25FN4O3S/c1-16-13-32-26-12-25(29)21(11-23(16)26)14-33-28(34)19-4-5-30-22(10-19)8-18-7-20-6-17(2)31-15-24(20)27(9-18)37(3,35)36/h4-7,9-13,15,32H,8,14H2,1-3H3,(H,33,34)
InChIKeyHQBQJEHYJPKYTE-UHFFFAOYSA-N
XLogP4.79
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(6-fluoro-3-methyl-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylisoquinolin-6-yl)methyl]pyridine-4-carboxamide?
The IUPAC name of N-[(6-fluoro-3-methyl-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylisoquinolin-6-yl)methyl]pyridine-4-carboxamide (CID 146325894) is N-[(6-fluoro-3-methyl-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylisoquinolin-6-yl)methyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(6-fluoro-3-methyl-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylisoquinolin-6-yl)methyl]pyridine-4-carboxamide?
The canonical SMILES for N-[(6-fluoro-3-methyl-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylisoquinolin-6-yl)methyl]pyridine-4-carboxamide is Cc1cc2cc(Cc3cc(C(=O)NCc4cc5c(C)c[nH]c5cc4F)ccn3)cc(S(C)(=O)=O)c2cn1.
What is the InChIKey of N-[(6-fluoro-3-methyl-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylisoquinolin-6-yl)methyl]pyridine-4-carboxamide?
The InChIKey is HQBQJEHYJPKYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O3S/c1-16-13-32-26-12-25(29)21(11-23(16)26)14-33-28(34)19-4-5-30-22(10-19)8-18-7-20-6-17(2)31-15-24(20)27(9-18)37(3,35)36/h4-7,9-13,15,32H,8,14H2,1-3H3,(H,33,34).
What are the key properties of N-[(6-fluoro-3-methyl-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylisoquinolin-6-yl)methyl]pyridine-4-carboxamide?
N-[(6-fluoro-3-methyl-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylisoquinolin-6-yl)methyl]pyridine-4-carboxamide has a molecular weight of 516.60 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-fluoro-3-methyl-1H-indol-5-yl)methyl]-2-[(3-methyl-8-methylsulfonylisoquinolin-6-yl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 146325894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).